1-(2-aminoethyl)-1H-indole-5-carboxamide

• ChemBase ID: 282563
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(c2c(cc1)cc(C(=O)N)cc2)CCN
• Canonical SMILES: NCCn1ccc2c1ccc(c2)C(=O)N
• InChI: InChI=1S/C11H13N3O/c12-4-6-14-5-3-8-7-9(11(13)15)1-2-10(8)14/h1-3,5,7H,4,6,12H2,(H2,13,15)
• InChIKey: KBMBHUXLSJBOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-1H-indole-5-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)indole-5-carboxamide
• Synonyms: 1-(2-aminoethyl)-1H-indole-5-carboxamide

Database IDs

• MDL Number: MFCD18089668
• PubChem SID: 180668094
• PubChem CID: 50989774

CALCULATED PROPERTIES

• Acid pKa: 14.542064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6542914
• LogD (pH = 7.4): -1.867413
• Log P: 0.34934035
• Molar Refractivity: 59.0694 cm^3
• Polarizability: 23.503345 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.541

Product Information

• Purity: 95%